ethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate

C11H16N2O3 — CID 106548465

IUPACethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate
SMILESCCOC(=O)C(C)Cn1ncc(C)cc1=O
InChIInChI=1S/C11H16N2O3/c1-4-16-11(15)9(3)7-13-10(14)5-8(2)6-12-13/h5-6,9H,4,7H2,1-3H3
InChIKeyJSYVMURRLXEFNR-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.75
Rot. Bonds4

About ethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate

ethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate (PubChem CID 106548465) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate
PubChem CID106548465
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nameethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate
SMILESCCOC(=O)C(C)Cn1ncc(C)cc1=O
InChIInChI=1S/C11H16N2O3/c1-4-16-11(15)9(3)7-13-10(14)5-8(2)6-12-13/h5-6,9H,4,7H2,1-3H3
InChIKeyJSYVMURRLXEFNR-UHFFFAOYSA-N
XLogP0.75
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl-3-(3-oxo-2-pyridazinyl)propionate
CID 20300059
Methyl 3-(4-chloro-6-oxopyridazin-1-yl)propanoate
CID 138610690
Methyl 3-(6-oxopyridazin-1-yl)propanoate
CID 62850480
Ethyl 2-[(6-oxopyridazin-1-yl)methyl]prop-2-enoate
CID 64116287
Methyl 3-(4-iodo-6-oxopyridazin-1(6H)-yl)propanoate
CID 71418085
Methyl 2,2-dimethyl-3-(6-oxopyridazin-1-yl)propanoate
CID 79630347
3-(4-Methyl-6-oxopyridazin-1-yl)propanoic acid
CID 84103792
Methyl 3-(4-ethenyl-6-oxopyridazin-1-yl)propanoate
CID 86244492
Methyl 3-[4-(3-hydroxyprop-1-ynyl)-6-oxopyridazin-1-yl]propanoate
CID 101403457
Methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate
CID 106548379
Methyl 2,2-dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 106548398
2,2-Dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid
CID 106548399

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate?
The IUPAC name of ethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate (CID 106548465) is ethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate.
What is the SMILES notation for ethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate?
The canonical SMILES for ethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate is CCOC(=O)C(C)Cn1ncc(C)cc1=O.
What is the InChIKey of ethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate?
The InChIKey is JSYVMURRLXEFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-16-11(15)9(3)7-13-10(14)5-8(2)6-12-13/h5-6,9H,4,7H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate?
ethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate has a molecular weight of 224.26 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate is sourced from PubChem (CID 106548465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).